Gating in channels and nanopores plays a key role in regulating flow of ions across membranes. Molecular simulations provide a ‘computational microscope’ which enables us to examine the physical nature of gating mechanisms at the level of the single channel molecule. Water enclosed within the confines of a nanoscale pore may exhibit unexpected behaviour. In particular, if the molecular surfaces lining the pore are hydrophobic this promotes de-wetting of the pore. De-wetting is observed as stochastic liquid–vapour transitions within a pore, and may lead to functional closure of a pore to the flow of ions and/or water. Such behaviour was first observed in simulations of simple model nanopores and referred to as ‘hydrophobic gating’. Simulations of both the nicotinic acetylcholine receptor and of TWIK-1 potassium channels (the latter alongside experimental studies) suggest hydrophobic gating may occur in some biological ion channels. Current studies are focused on designing hydrophobic gates into biomimetic nanopores.
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April 2015
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Conference Article|
April 07 2015
Molecular simulation studies of hydrophobic gating in nanopores and ion channels
Jemma L. Trick;
Jemma L. Trick
*Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, U.K.
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Prafulla Aryal;
Prafulla Aryal
*Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, U.K.
†Clarendon Laboratory, Department of Physics, University of Oxford, Oxford, U.K.
‡OXION Initiative in Ion Channels and Disease, University of Oxford, Oxford U.K.
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Stephen J. Tucker;
Stephen J. Tucker
†Clarendon Laboratory, Department of Physics, University of Oxford, Oxford, U.K.
‡OXION Initiative in Ion Channels and Disease, University of Oxford, Oxford U.K.
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Mark S. P. Sansom
Mark S. P. Sansom
1
*Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, U.K.
‡OXION Initiative in Ion Channels and Disease, University of Oxford, Oxford U.K.
1To whom communications should be addressed (emailmark.sansom@bioch.ox.ac.uk).
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Publisher: Portland Press Ltd
Received:
September 19 2014
Online ISSN: 1470-8752
Print ISSN: 0300-5127
© The Authors Journal compilation © 2015 Biochemical Society
2015
Biochem Soc Trans (2015) 43 (2): 146–150.
Article history
Received:
September 19 2014
Citation
Jemma L. Trick, Prafulla Aryal, Stephen J. Tucker, Mark S. P. Sansom; Molecular simulation studies of hydrophobic gating in nanopores and ion channels. Biochem Soc Trans 1 April 2015; 43 (2): 146–150. doi: https://doi.org/10.1042/BST20140256
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